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LOPAC-ZINC03875246

 MMsINC code: MMs02126061
Type: Neutral
Formula: C18H16N6S2
SMILES:   S(C(=N)C(C(C(Sc1ccccc1N)=N)C#N)C#N)c1ccccc1N
InChI:   InChI=1/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2/b23-17-,24-18+/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.5 g/mol  logS: -6.10762  SlogP: 3.96951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245553  Sterimol/B1: 2.55784  Sterimol/B2: 3.53443  Sterimol/B3: 5.98748
  Sterimol/B4: 7.07616  Sterimol/L: 13.2558 
 
 Surface and Volume Properties
  Accessible surface: 574.232  Positive charged surface: 292.734  Negative charged surface: 281.498  Volume: 353.25
  Hydrophobic surface: 282.304  Hydrophilic surface: 291.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126062
LOPAC-ZINC03875246